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• W2003763573 abstract "Pulay’s original expression for the basis-set dependent adjustment term to the Hellmann–Feynman force in electronic structure theory, which occurs for nonorthogonal local basis-set representations, is based on the idempotency condition of a pure ensemble. At finite electronic temperatures with a fractional occupation of the states, the conventional expression of the Pulay force is therefore no longer valid. Here we derive a simple and computationally efficient expression for a generalized Pulay force, which is suitable for large-scale ab initio simulations at finite electronic temperatures using local nonorthogonal basis-set representations. The generalized Pulay force expression is given in terms of the temperature-dependent density matrix. For the construction of the density matrix, we propose a recursive Fermi operator expansion algorithm that automatically converges to the correct chemical potential." @default.
• W2003763573 created "2016-06-24" @default.
• W2003763573 creator A5081056746 @default.
• W2003763573 date "2008-12-28" @default.
• W2003763573 modified "2023-10-01" @default.
• W2003763573 title "A note on the Pulay force at finite electronic temperatures" @default.
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• W2003763573 doi "https://doi.org/10.1063/1.3036203" @default.
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